Density functional: TPSS0
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
| # | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | 118 | 117 | 13 | -1 | 1 | 1 | -2.23 | 0.79 | 2.34 | 2.85 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 0.52 | 0.13 | -0.10 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 3.82 | 4.68 | 5.12 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -2.15 | -1.66 | -0.67 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -7.62 | -7.70 | -7.84 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -1.36 | -1.31 | -0.80 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -5.84 | -7.06 | -7.41 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -7.92 | -8.42 | -8.74 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -0.43 | -0.43 | -0.02 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -3.61 | -4.04 | -3.54 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 11.03 | 11.83 | 11.52 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -0.37 | -0.71 | -0.91 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -5.27 | -6.59 | -7.55 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -9.34 | -9.81 | -10.31 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -1.94 | -1.98 | -2.55 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 3.70 | 2.97 | 2.92 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -4.08 | -4.33 | -4.81 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 1.51 | 1.61 | 1.70 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -2.52 | -2.60 | -3.16 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 6.38 | 6.47 | 6.47 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 9.83 | 9.94 | 10.12 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -5.06 | -5.90 | -6.49 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 6.52 | 6.52 | 6.54 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -12.31 | -14.40 | -18.10 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 8.94 | 8.96 | 9.26 | ||
| MD | -0.67 | -0.86 | -1.06 | |||||||||
| MAD | 4.91 | 5.30 | 5.58 | |||||||||
| RMSD | 6.02 | 6.50 | 7.02 | |||||||||